1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,2-dimethylpropanoylamino)-3-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C34H36F4N6O2 — CID 150954847

IUPAC1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,2-dimethylpropanoylamino)-3-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(C)(C)C(=O)NC(CC(c1cccnc1)C1CC1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C34H36F4N6O2/c1-33(2,3)32(46)42-27(16-25(21-9-10-21)23-7-5-13-40-19-23)22-11-12-26(35)28(15-22)41-31(45)29-17-30(34(36,37)38)43-44(29)24-8-4-6-20(14-24)18-39/h4-8,11-15,17,19,21,25,27H,9-10,16,18,39H2,1-3H3,(H,41,45)(H,42,46)
InChIKeyLKWABQLBDBHXHD-UHFFFAOYSA-N
MW636.69 g/mol
LogP6.92
Rot. Bonds10

About 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,2-dimethylpropanoylamino)-3-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,2-dimethylpropanoylamino)-3-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 150954847) has the molecular formula C34H36F4N6O2 and a molecular weight of 636.69 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,2-dimethylpropanoylamino)-3-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,2-dimethylpropanoylamino)-3-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID150954847
Molecular FormulaC34H36F4N6O2
Molecular Weight636.69 g/mol
Exact Mass636.28
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,2-dimethylpropanoylamino)-3-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(C)(C)C(=O)NC(CC(c1cccnc1)C1CC1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C34H36F4N6O2/c1-33(2,3)32(46)42-27(16-25(21-9-10-21)23-7-5-13-40-19-23)22-11-12-26(35)28(15-22)41-31(45)29-17-30(34(36,37)38)43-44(29)24-8-4-6-20(14-24)18-39/h4-8,11-15,17,19,21,25,27H,9-10,16,18,39H2,1-3H3,(H,41,45)(H,42,46)
InChIKeyLKWABQLBDBHXHD-UHFFFAOYSA-N
XLogP6.92
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.69
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,2-dimethylpropanoylamino)-3-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,2-dimethylpropanoylamino)-3-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,2-dimethylpropanoylamino)-3-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 150954847) is 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,2-dimethylpropanoylamino)-3-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,2-dimethylpropanoylamino)-3-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,2-dimethylpropanoylamino)-3-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CC(C)(C)C(=O)NC(CC(c1cccnc1)C1CC1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,2-dimethylpropanoylamino)-3-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is LKWABQLBDBHXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F4N6O2/c1-33(2,3)32(46)42-27(16-25(21-9-10-21)23-7-5-13-40-19-23)22-11-12-26(35)28(15-22)41-31(45)29-17-30(34(36,37)38)43-44(29)24-8-4-6-20(14-24)18-39/h4-8,11-15,17,19,21,25,27H,9-10,16,18,39H2,1-3H3,(H,41,45)(H,42,46).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,2-dimethylpropanoylamino)-3-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,2-dimethylpropanoylamino)-3-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 636.69 g/mol, XLogP of 6.92, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,2-dimethylpropanoylamino)-3-pyridin-3-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 150954847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).